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CORINA - Fast Generation of High-Quality 3D Molecular Models
CORINA is a fast and powerful 3D structure generator for small and medium sized, typically drug-like molecules. Its robustness, comprehensiveness, speed and performance makes CORINA a perfect application to convert large chemical datasets or databases.
CORINA matured through a series of versions during the past decades and has become the recognized world-wide gold standard in industry and academia to generate 3D molecular models of high quality. Currently, CORINA is used by Symyx, NCI/NIH and most major pharmaceutical and chemical companies to convert their 2D structures into 3D.
Features & Functionality
- Supports standard chemical file formats such as SD/RDfile, SMILES, SYBYL MOL/MOL2, MacroModel, Maestro, PDB, CIF or CTX
- Generates a single, high-quality and low-energy conformation (default)
- Optionally generates multiple conformations for ring systems
- Handles properly stereochemical information (atoms of up to a coordination number of 6)
- Optionally generates stereoisomers
- Includes optional structure clean-up and standardization features
- Canocicalizes structures internally to ensure atom numbering-independent conformations
- Removes small fragments in records, such as solvents or counterions
- Neutralizes formal charges
- Orients structures as a function of their principal moments of inertia
- Handles a broad range of organic chemistry and organometallic compounds with atoms of up to a coordination number of 6
- Processes the NCI Open Database (version May 2012) with 265,242 small to medium-sized molecules in less than one hour on a 2.0 GHz workstation (14 ms per structure) with a conversion rate of 99.5%
- Command line interface supporting batch mode
- Component for BIOVIA Pipeline Pilot
- Java-based graphical user interface CORINA.direct to trigger the command line version (including a molecule editor and a 3D structure viewer)
- Microsoft Windows XP/Vista/7 (win32)
- Linux Kernel 2.6 32bit (64bit on request)
- Mac OS X 10.9 (Intel only) on request
- CORINA Version 3.4 - What's New!
- CORINA product flyer
- CORINA program manual
- CORINA.direct program manual
- CORINA poster "Accessing the Three-Dimensional World of Molecules"
CORINA can be tested free of charge online.
A demo version is available on request free of charge. Please register in our Download Area.